MMsINC Database Search


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MMsINC code: MMs00789645

Type: Ionized
Formula: C₁₉H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)/C(=C\c1c2c(n(c1)C)cccc2)/C#N

InChI:

InChI=1/C19H14N2O2/c1-21-12-16(17-4-2-3-5-18(17)21)10-15(11-20)13-6-8-14(9-7-13)19(22)23/h2-10,12H,1H3,(H,22,23)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2971 kcal/mol

Physical Properties
Molecular Weight: 301.325 g/mol	logS: -4.43288	SlogP: 2.96518	Reactive groups: 0

Topological Properties
Globularity: 0.099327	Sterimol/B1: 2.0449	Sterimol/B2: 2.4336	Sterimol/B3: 4.87575
Sterimol/B4: 9.47956	Sterimol/L: 15.1324

Surface and Volume Properties
Accessible surface: 542.886	Positive charged surface: 277.038	Negative charged surface: 260.103	Volume: 294.875
Hydrophobic surface: 371.418	Hydrophilic surface: 171.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00789644
CHEMBRIDGE-ZINC04811110